REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1yye_1_B DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMXX DATA SEQUENCE XXXXXXXXDS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.798 176.870 -0.120 0.000 1.165 263 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 263 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 264 S N 3.940 119.552 115.700 -0.148 0.000 2.600 264 S HA 0.520 4.988 4.470 -0.004 0.000 0.265 264 S C -1.972 172.443 174.600 -0.310 0.000 1.325 264 S CA -0.450 57.624 58.200 -0.210 0.000 1.002 264 S CB 0.806 63.868 63.200 -0.229 0.000 0.921 264 S HN 0.613 nan 8.310 nan 0.000 0.554 265 P HA -0.138 nan 4.420 nan 0.000 0.215 265 P C 1.499 178.356 177.300 -0.739 0.000 1.157 265 P CA 1.437 64.233 63.100 -0.507 0.000 0.874 265 P CB 0.021 31.379 31.700 -0.569 0.000 0.790 266 E N -0.244 119.236 120.200 -1.200 0.000 2.077 266 E HA -0.251 4.097 4.350 -0.004 0.000 0.193 266 E C 2.031 178.375 176.600 -0.427 0.000 0.989 266 E CA 1.135 56.884 56.400 -1.085 0.000 0.800 266 E CB -0.262 28.884 29.700 -0.923 0.000 0.746 266 E HN 0.292 nan 8.360 nan 0.000 0.452 267 Q N -0.009 119.596 119.800 -0.325 0.000 2.124 267 Q HA -0.182 4.156 4.340 -0.004 0.000 0.202 267 Q C 2.318 178.226 176.000 -0.153 0.000 0.977 267 Q CA 1.029 56.722 55.803 -0.183 0.000 0.850 267 Q CB -0.113 28.534 28.738 -0.151 0.000 0.901 267 Q HN 0.270 nan 8.270 nan 0.000 0.429 268 L N 0.204 121.316 121.223 -0.185 0.000 2.017 268 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 268 L C 2.124 178.928 176.870 -0.110 0.000 1.073 268 L CA 1.431 56.185 54.840 -0.142 0.000 0.745 268 L CB -0.544 41.425 42.059 -0.151 0.000 0.894 268 L HN -0.023 nan 8.230 nan 0.000 0.432 269 V N -0.784 119.062 119.914 -0.113 0.000 2.295 269 V HA -0.275 3.843 4.120 -0.004 0.000 0.246 269 V C 2.539 178.621 176.094 -0.021 0.000 1.049 269 V CA 1.408 63.682 62.300 -0.043 0.000 1.024 269 V CB -0.646 31.202 31.823 0.041 0.000 0.648 269 V HN 0.336 nan 8.190 nan 0.000 0.447 270 L N 0.087 121.293 121.223 -0.028 0.000 2.042 270 L HA -0.160 4.178 4.340 -0.004 0.000 0.210 270 L C 2.599 179.468 176.870 -0.002 0.000 1.076 270 L CA 2.307 57.147 54.840 0.001 0.000 0.749 270 L CB -1.501 40.550 42.059 -0.013 0.000 0.893 270 L HN 0.368 nan 8.230 nan 0.000 0.432 271 T N -0.560 113.975 114.554 -0.032 0.000 2.746 271 T HA -0.158 4.189 4.350 -0.004 0.000 0.267 271 T C 2.034 176.725 174.700 -0.016 0.000 1.039 271 T CA 1.184 63.265 62.100 -0.031 0.000 1.142 271 T CB -0.225 68.606 68.868 -0.061 0.000 0.866 271 T HN 0.209 nan 8.240 nan 0.000 0.444 272 L N 0.462 121.670 121.223 -0.025 0.000 2.046 272 L HA -0.009 4.329 4.340 -0.004 0.000 0.208 272 L C 2.500 179.404 176.870 0.056 0.000 1.077 272 L CA 0.942 55.786 54.840 0.006 0.000 0.747 272 L CB -0.613 41.428 42.059 -0.029 0.000 0.896 272 L HN 0.244 nan 8.230 nan 0.000 0.432 273 L N 0.176 121.422 121.223 0.039 0.000 1.990 273 L HA -0.286 4.052 4.340 -0.004 0.000 0.213 273 L C 2.713 179.657 176.870 0.123 0.000 1.072 273 L CA 1.899 56.793 54.840 0.090 0.000 0.755 273 L CB -0.262 41.862 42.059 0.108 0.000 0.889 273 L HN 0.370 nan 8.230 nan 0.000 0.432 274 E N -0.146 120.108 120.200 0.090 0.000 2.106 274 E HA -0.243 4.105 4.350 -0.004 0.000 0.192 274 E C 1.956 178.619 176.600 0.106 0.000 0.984 274 E CA 1.070 57.522 56.400 0.086 0.000 0.806 274 E CB -0.136 29.598 29.700 0.055 0.000 0.750 274 E HN 0.611 nan 8.360 nan 0.000 0.458 275 A N 1.259 124.150 122.820 0.118 0.000 2.125 275 A HA -0.093 4.225 4.320 -0.004 0.000 0.219 275 A C 0.960 178.722 177.584 0.296 0.000 1.156 275 A CA 0.393 52.537 52.037 0.179 0.000 0.671 275 A CB -0.262 18.816 19.000 0.129 0.000 0.794 275 A HN 0.190 nan 8.150 nan 0.000 0.459 276 E N 1.308 121.648 120.200 0.233 0.000 2.652 276 E HA 0.029 4.376 4.350 -0.004 0.000 0.255 276 E C -2.128 174.551 176.600 0.131 0.000 0.952 276 E CA -1.226 55.278 56.400 0.173 0.000 0.947 276 E CB 0.301 30.119 29.700 0.197 0.000 0.912 276 E HN 0.383 nan 8.360 nan 0.000 0.489 277 P HA 0.181 nan 4.420 nan 0.000 0.272 277 P C -2.399 174.903 177.300 0.002 0.000 1.223 277 P CA -1.137 61.976 63.100 0.022 0.000 0.784 277 P CB -0.019 31.665 31.700 -0.027 0.000 0.923 278 P HA 0.148 nan 4.420 nan 0.000 0.274 278 P C -0.357 176.929 177.300 -0.024 0.000 1.231 278 P CA -0.106 62.971 63.100 -0.037 0.000 0.790 278 P CB 0.330 31.985 31.700 -0.075 0.000 0.951 279 H N -0.177 118.828 119.070 -0.108 0.000 2.848 279 H HA 0.116 4.670 4.556 -0.004 0.000 0.341 279 H C 0.056 175.333 175.328 -0.084 0.000 1.060 279 H CA -0.051 55.947 56.048 -0.084 0.000 1.444 279 H CB -0.058 29.678 29.762 -0.042 0.000 1.446 279 H HN 0.019 nan 8.280 nan 0.000 0.583 280 V N 5.944 125.854 119.914 -0.006 0.000 2.488 280 V HA 0.076 4.193 4.120 -0.004 0.000 0.277 280 V C 0.439 176.571 176.094 0.062 0.000 1.046 280 V CA -0.430 61.894 62.300 0.041 0.000 0.986 280 V CB 0.434 32.301 31.823 0.073 0.000 0.989 280 V HN 0.490 nan 8.190 nan 0.000 0.475 281 L N 6.537 127.804 121.223 0.073 0.000 2.257 281 L HA 0.576 4.914 4.340 -0.004 0.000 0.290 281 L C -0.467 176.439 176.870 0.060 0.000 1.044 281 L CA -0.215 54.663 54.840 0.064 0.000 0.810 281 L CB 1.103 43.196 42.059 0.056 0.000 1.193 281 L HN 0.509 nan 8.230 nan 0.000 0.425 282 I N 2.097 122.702 120.570 0.058 0.000 2.534 282 I HA 0.364 4.532 4.170 -0.004 0.000 0.288 282 I C -0.279 175.868 176.117 0.050 0.000 1.077 282 I CA 0.042 61.375 61.300 0.056 0.000 1.051 282 I CB 2.165 40.203 38.000 0.064 0.000 1.234 282 I HN 0.387 nan 8.210 nan 0.000 0.425 283 S N 6.622 122.344 115.700 0.038 0.000 2.537 283 S HA 0.458 4.926 4.470 -0.004 0.000 0.275 283 S C -0.001 174.611 174.600 0.020 0.000 1.272 283 S CA -0.596 57.618 58.200 0.024 0.000 1.050 283 S CB 0.724 63.929 63.200 0.009 0.000 0.961 283 S HN 0.615 nan 8.310 nan 0.000 0.496 284 R N 3.556 124.061 120.500 0.008 0.000 2.570 284 R HA 0.097 4.435 4.340 -0.004 0.000 0.277 284 R C -2.154 174.063 176.300 -0.137 0.000 1.039 284 R CA -1.128 54.950 56.100 -0.037 0.000 1.065 284 R CB 0.042 30.313 30.300 -0.048 0.000 0.964 284 R HN 0.362 nan 8.270 nan 0.000 0.428 285 P HA -0.028 nan 4.420 nan 0.000 0.267 285 P C -0.034 177.125 177.300 -0.234 0.000 1.200 285 P CA -0.008 62.958 63.100 -0.224 0.000 0.772 285 P CB 0.928 32.467 31.700 -0.269 0.000 0.855 286 S N 1.129 116.744 115.700 -0.142 0.000 2.353 286 S HA -0.076 4.392 4.470 -0.004 0.000 0.222 286 S C 1.243 175.765 174.600 -0.131 0.000 1.035 286 S CA 1.432 59.565 58.200 -0.113 0.000 1.025 286 S CB -0.491 62.667 63.200 -0.071 0.000 0.902 286 S HN 0.820 nan 8.310 nan 0.000 0.440 287 A N 1.717 124.457 122.820 -0.133 0.000 2.242 287 A HA 0.610 4.928 4.320 -0.004 0.000 0.304 287 A C -2.587 174.889 177.584 -0.180 0.000 1.100 287 A CA -1.684 50.282 52.037 -0.118 0.000 0.860 287 A CB -0.466 18.490 19.000 -0.073 0.000 1.168 287 A HN 0.129 nan 8.150 nan 0.000 0.503 288 P HA 0.179 nan 4.420 nan 0.000 0.266 288 P C -0.628 176.629 177.300 -0.073 0.000 1.195 288 P CA 0.226 63.266 63.100 -0.100 0.000 0.768 288 P CB 0.046 31.738 31.700 -0.014 0.000 0.838 289 F N 1.273 121.223 119.950 0.000 0.000 2.628 289 F HA 0.117 4.641 4.527 -0.005 0.000 0.362 289 F C 1.603 177.402 175.800 -0.003 0.000 1.148 289 F CA 0.953 58.951 58.000 -0.003 0.000 1.352 289 F CB -0.197 38.802 39.000 -0.002 0.000 1.081 289 F HN 0.244 nan 8.300 nan 0.000 0.605 290 T N -1.208 113.484 114.554 0.231 0.000 2.901 290 T HA 0.288 4.636 4.350 -0.004 0.000 0.293 290 T C 0.747 175.511 174.700 0.107 0.000 1.084 290 T CA -0.824 61.348 62.100 0.120 0.000 1.008 290 T CB 1.671 70.583 68.868 0.074 0.000 1.170 290 T HN 0.698 nan 8.240 nan 0.000 0.509 291 E N 0.591 120.824 120.200 0.056 0.000 2.114 291 E HA -0.248 4.100 4.350 -0.004 0.000 0.199 291 E C 2.170 178.794 176.600 0.041 0.000 1.008 291 E CA 1.755 58.173 56.400 0.030 0.000 0.810 291 E CB -0.467 29.243 29.700 0.017 0.000 0.739 291 E HN 0.770 nan 8.360 nan 0.000 0.456 292 A N 0.779 123.629 122.820 0.050 0.000 1.858 292 A HA -0.218 4.100 4.320 -0.004 0.000 0.216 292 A C 2.371 179.999 177.584 0.073 0.000 1.190 292 A CA 2.390 54.457 52.037 0.051 0.000 0.617 292 A CB -0.967 18.059 19.000 0.043 0.000 0.827 292 A HN 0.473 nan 8.150 nan 0.000 0.443 293 S N -0.536 115.228 115.700 0.106 0.000 2.370 293 S HA -0.234 4.234 4.470 -0.004 0.000 0.226 293 S C 2.099 176.839 174.600 0.234 0.000 1.033 293 S CA 1.846 60.136 58.200 0.151 0.000 1.011 293 S CB -0.587 62.701 63.200 0.147 0.000 0.852 293 S HN 0.537 nan 8.310 nan 0.000 0.457 294 M N 0.111 119.854 119.600 0.238 0.000 2.132 294 M HA 0.021 4.499 4.480 -0.004 0.000 0.263 294 M C 2.004 178.281 176.300 -0.039 0.000 1.065 294 M CA 1.391 56.703 55.300 0.020 0.000 1.122 294 M CB -0.199 32.230 32.600 -0.283 0.000 1.365 294 M HN 0.260 nan 8.290 nan 0.000 0.411 295 M N -0.600 119.000 119.600 0.001 0.000 2.229 295 M HA -0.171 4.307 4.480 -0.004 0.000 0.264 295 M C 2.170 178.485 176.300 0.025 0.000 1.063 295 M CA 1.524 56.829 55.300 0.009 0.000 1.114 295 M CB -1.070 31.548 32.600 0.031 0.000 1.387 295 M HN 0.394 nan 8.290 nan 0.000 0.420 296 M N 0.088 119.715 119.600 0.045 0.000 2.117 296 M HA -0.105 4.373 4.480 -0.004 0.000 0.262 296 M C 2.232 178.562 176.300 0.049 0.000 1.065 296 M CA 1.653 56.983 55.300 0.051 0.000 1.114 296 M CB -0.285 32.352 32.600 0.061 0.000 1.361 296 M HN 0.116 nan 8.290 nan 0.000 0.408 297 S N 0.105 115.841 115.700 0.060 0.000 2.356 297 S HA -0.067 4.401 4.470 -0.004 0.000 0.223 297 S C 1.805 176.403 174.600 -0.002 0.000 1.032 297 S CA 1.347 59.578 58.200 0.052 0.000 1.005 297 S CB -0.511 62.760 63.200 0.119 0.000 0.867 297 S HN 0.490 nan 8.310 nan 0.000 0.449 298 L N 1.332 122.522 121.223 -0.055 0.000 2.156 298 L HA -0.068 4.270 4.340 -0.004 0.000 0.208 298 L C 2.907 179.800 176.870 0.039 0.000 1.095 298 L CA 1.474 56.280 54.840 -0.056 0.000 0.770 298 L CB -1.227 40.762 42.059 -0.117 0.000 0.914 298 L HN 0.488 nan 8.230 nan 0.000 0.439 299 T N -2.774 111.805 114.554 0.041 0.000 2.812 299 T HA -0.148 4.200 4.350 -0.004 0.000 0.264 299 T C 1.862 176.592 174.700 0.050 0.000 1.042 299 T CA 0.727 62.860 62.100 0.055 0.000 1.140 299 T CB -0.152 68.739 68.868 0.038 0.000 0.870 299 T HN 0.201 nan 8.240 nan 0.000 0.445 300 K N 0.570 120.998 120.400 0.046 0.000 2.057 300 K HA 0.042 4.359 4.320 -0.004 0.000 0.207 300 K C 2.240 178.873 176.600 0.055 0.000 1.049 300 K CA 1.246 57.561 56.287 0.047 0.000 0.931 300 K CB -0.441 32.087 32.500 0.047 0.000 0.714 300 K HN 0.220 nan 8.250 nan 0.000 0.440 301 L N 1.217 122.479 121.223 0.065 0.000 1.994 301 L HA -0.128 4.210 4.340 -0.004 0.000 0.208 301 L C 2.243 179.172 176.870 0.098 0.000 1.071 301 L CA 1.948 56.839 54.840 0.084 0.000 0.745 301 L CB -0.812 41.304 42.059 0.096 0.000 0.892 301 L HN 0.125 nan 8.230 nan 0.000 0.431 302 A N -0.670 122.218 122.820 0.114 0.000 1.892 302 A HA -0.335 3.982 4.320 -0.004 0.000 0.218 302 A C 2.100 179.724 177.584 0.068 0.000 1.188 302 A CA 2.175 54.295 52.037 0.139 0.000 0.631 302 A CB -1.234 17.884 19.000 0.198 0.000 0.822 302 A HN 0.631 nan 8.150 nan 0.000 0.447 303 D N -0.782 119.635 120.400 0.028 0.000 2.104 303 D HA -0.155 4.483 4.640 -0.004 0.000 0.194 303 D C 1.998 178.297 176.300 -0.003 0.000 0.994 303 D CA 1.748 55.737 54.000 -0.018 0.000 0.830 303 D CB -0.095 40.699 40.800 -0.010 0.000 0.959 303 D HN 0.469 nan 8.370 nan 0.000 0.452 304 K N -0.043 120.378 120.400 0.036 0.000 2.057 304 K HA -0.135 4.183 4.320 -0.004 0.000 0.207 304 K C 2.235 178.905 176.600 0.117 0.000 1.049 304 K CA 1.221 57.541 56.287 0.055 0.000 0.931 304 K CB -0.090 32.470 32.500 0.100 0.000 0.714 304 K HN 0.323 nan 8.250 nan 0.000 0.440 305 E N 0.860 121.144 120.200 0.140 0.000 2.106 305 E HA -0.145 4.203 4.350 -0.004 0.000 0.192 305 E C 2.105 178.781 176.600 0.127 0.000 0.984 305 E CA 0.681 57.183 56.400 0.169 0.000 0.806 305 E CB -0.057 29.709 29.700 0.110 0.000 0.750 305 E HN 0.227 nan 8.360 nan 0.000 0.458 306 L N 0.615 121.876 121.223 0.062 0.000 2.042 306 L HA -0.224 4.114 4.340 -0.004 0.000 0.210 306 L C 2.483 179.359 176.870 0.010 0.000 1.076 306 L CA 0.903 55.754 54.840 0.018 0.000 0.749 306 L CB -0.444 41.553 42.059 -0.104 0.000 0.893 306 L HN 0.074 nan 8.230 nan 0.000 0.432 307 V N -0.886 119.004 119.914 -0.041 0.000 2.287 307 V HA -0.334 3.784 4.120 -0.004 0.000 0.248 307 V C 2.484 178.537 176.094 -0.069 0.000 1.053 307 V CA 1.782 64.023 62.300 -0.097 0.000 1.027 307 V CB -0.833 30.869 31.823 -0.202 0.000 0.646 307 V HN 0.473 nan 8.190 nan 0.000 0.447 308 H N -1.071 118.027 119.070 0.046 0.000 2.423 308 H HA -0.096 4.458 4.556 -0.003 0.000 0.297 308 H C 2.208 177.599 175.328 0.105 0.000 1.075 308 H CA 1.937 58.024 56.048 0.066 0.000 1.342 308 H CB -0.184 29.608 29.762 0.049 0.000 1.395 308 H HN 0.400 nan 8.280 nan 0.000 0.530 309 M N 0.367 120.091 119.600 0.207 0.000 2.159 309 M HA -0.144 4.334 4.480 -0.004 0.000 0.263 309 M C 1.635 178.102 176.300 0.278 0.000 1.063 309 M CA 1.253 56.695 55.300 0.236 0.000 1.110 309 M CB 0.095 32.800 32.600 0.175 0.000 1.374 309 M HN 0.038 nan 8.290 nan 0.000 0.411 310 I N 0.126 120.787 120.570 0.152 0.000 2.226 310 I HA -0.224 3.944 4.170 -0.004 0.000 0.245 310 I C 2.404 178.569 176.117 0.080 0.000 1.100 310 I CA 1.298 62.655 61.300 0.094 0.000 1.374 310 I CB -1.877 36.157 38.000 0.057 0.000 1.057 310 I HN 0.297 nan 8.210 nan 0.000 0.413 311 S N 0.003 115.771 115.700 0.113 0.000 2.368 311 S HA -0.234 4.234 4.470 -0.004 0.000 0.225 311 S C 1.700 176.371 174.600 0.120 0.000 1.030 311 S CA 1.386 59.650 58.200 0.107 0.000 0.999 311 S CB -0.564 62.717 63.200 0.135 0.000 0.844 311 S HN 0.658 nan 8.310 nan 0.000 0.459 312 W N 2.694 123.980 121.300 -0.024 0.000 2.358 312 W HA -0.113 4.545 4.660 -0.003 0.000 0.303 312 W C 2.352 178.777 176.519 -0.156 0.000 1.208 312 W CA 1.155 58.463 57.345 -0.062 0.000 1.274 312 W CB -0.733 28.698 29.460 -0.047 0.000 1.138 312 W HN 0.233 nan 8.180 nan 0.000 0.515 313 A N 1.084 123.677 122.820 -0.377 0.000 1.883 313 A HA -0.251 4.067 4.320 -0.004 0.000 0.217 313 A C 1.971 179.101 177.584 -0.757 0.000 1.186 313 A CA 2.171 53.622 52.037 -0.977 0.000 0.624 313 A CB -0.874 17.563 19.000 -0.939 0.000 0.822 313 A HN 0.409 nan 8.150 nan 0.000 0.444 314 K N -0.245 119.990 120.400 -0.275 0.000 2.360 314 K HA -0.114 4.203 4.320 -0.004 0.000 0.201 314 K C 1.496 178.049 176.600 -0.079 0.000 1.046 314 K CA 1.337 57.611 56.287 -0.021 0.000 0.940 314 K CB -0.116 32.407 32.500 0.037 0.000 0.748 314 K HN 0.457 nan 8.250 nan 0.000 0.465 315 K N 0.516 120.799 120.400 -0.196 0.000 2.379 315 K HA 0.141 4.458 4.320 -0.004 0.000 0.194 315 K C 0.407 176.869 176.600 -0.231 0.000 1.031 315 K CA 0.052 56.240 56.287 -0.164 0.000 1.037 315 K CB 0.308 32.738 32.500 -0.116 0.000 0.824 315 K HN 0.072 nan 8.250 nan 0.000 0.516 316 I N 3.627 123.974 120.570 -0.371 0.000 2.517 316 I HA 0.046 4.213 4.170 -0.004 0.000 0.285 316 I C -2.269 173.760 176.117 -0.146 0.000 1.106 316 I CA -2.233 58.862 61.300 -0.341 0.000 1.402 316 I CB 0.380 38.073 38.000 -0.511 0.000 1.399 316 I HN -0.246 nan 8.210 nan 0.000 0.535 317 P HA -0.049 nan 4.420 nan 0.000 0.258 317 P C 0.866 178.130 177.300 -0.059 0.000 1.172 317 P CA 0.918 63.968 63.100 -0.083 0.000 0.762 317 P CB 0.411 32.051 31.700 -0.101 0.000 0.764 318 G N 2.871 111.651 108.800 -0.033 0.000 2.253 318 G HA2 -0.388 3.570 3.960 -0.004 0.000 0.251 318 G HA3 -0.388 3.570 3.960 -0.004 0.000 0.251 318 G C 0.858 175.754 174.900 -0.007 0.000 0.998 318 G CA 0.201 45.282 45.100 -0.031 0.000 0.621 318 G HN 0.491 nan 8.290 nan 0.000 0.524 319 F N 2.240 122.117 119.950 -0.122 0.000 2.095 319 F HA -0.064 4.461 4.527 -0.003 0.000 0.298 319 F C 2.708 178.454 175.800 -0.089 0.000 1.104 319 F CA 3.093 61.022 58.000 -0.118 0.000 1.232 319 F CB -0.310 38.589 39.000 -0.169 0.000 0.987 319 F HN 0.509 nan 8.300 nan 0.000 0.475 320 V N -2.193 117.724 119.914 0.005 0.000 3.383 320 V HA -0.111 4.007 4.120 -0.004 0.000 0.272 320 V C 1.485 177.502 176.094 -0.130 0.000 1.181 320 V CA 1.716 63.970 62.300 -0.076 0.000 1.171 320 V CB -0.971 30.862 31.823 0.016 0.000 0.800 320 V HN 0.455 nan 8.190 nan 0.000 0.515 321 E N 0.388 120.512 120.200 -0.127 0.000 2.385 321 E HA 0.249 4.597 4.350 -0.004 0.000 0.194 321 E C 0.659 177.177 176.600 -0.136 0.000 1.013 321 E CA -0.151 56.187 56.400 -0.103 0.000 0.866 321 E CB 0.134 29.795 29.700 -0.065 0.000 0.832 321 E HN 0.605 nan 8.360 nan 0.000 0.500 322 L N 1.393 122.482 121.223 -0.224 0.000 2.472 322 L HA 0.064 4.402 4.340 -0.004 0.000 0.260 322 L C 0.853 177.597 176.870 -0.210 0.000 1.209 322 L CA -0.503 54.200 54.840 -0.228 0.000 0.817 322 L CB 0.512 42.359 42.059 -0.354 0.000 1.106 322 L HN 0.006 nan 8.230 nan 0.000 0.479 323 S N 1.153 116.773 115.700 -0.135 0.000 2.560 323 S HA 0.000 4.468 4.470 -0.004 0.000 0.284 323 S C 0.930 175.423 174.600 -0.180 0.000 1.327 323 S CA -0.570 57.571 58.200 -0.099 0.000 1.055 323 S CB 0.680 63.894 63.200 0.023 0.000 0.868 323 S HN 0.569 nan 8.310 nan 0.000 0.506 324 L N 3.884 124.940 121.223 -0.278 0.000 2.081 324 L HA -0.026 4.311 4.340 -0.004 0.000 0.212 324 L C 1.752 178.415 176.870 -0.345 0.000 1.080 324 L CA 2.029 56.642 54.840 -0.379 0.000 0.754 324 L CB -0.828 40.902 42.059 -0.548 0.000 0.893 324 L HN 0.818 nan 8.230 nan 0.000 0.433 325 F N -0.223 119.700 119.950 -0.045 0.000 2.234 325 F HA -0.157 4.368 4.527 -0.004 0.000 0.299 325 F C 2.291 178.077 175.800 -0.024 0.000 1.087 325 F CA 1.252 59.239 58.000 -0.022 0.000 1.340 325 F CB -0.805 38.186 39.000 -0.016 0.000 1.031 325 F HN 0.186 nan 8.300 nan 0.000 0.500 326 D N -0.324 120.124 120.400 0.080 0.000 2.162 326 D HA -0.109 4.529 4.640 -0.004 0.000 0.203 326 D C 2.212 178.495 176.300 -0.027 0.000 0.967 326 D CA 0.866 54.879 54.000 0.021 0.000 0.840 326 D CB -0.377 40.402 40.800 -0.035 0.000 0.972 326 D HN 0.347 nan 8.370 nan 0.000 0.482 327 Q N 0.293 120.002 119.800 -0.152 0.000 2.050 327 Q HA -0.104 4.234 4.340 -0.004 0.000 0.202 327 Q C 2.381 178.460 176.000 0.131 0.000 0.980 327 Q CA 0.973 56.685 55.803 -0.152 0.000 0.840 327 Q CB -0.019 28.525 28.738 -0.323 0.000 0.898 327 Q HN 0.129 nan 8.270 nan 0.000 0.424 328 V N 0.880 120.839 119.914 0.075 0.000 2.295 328 V HA -0.301 3.817 4.120 -0.004 0.000 0.246 328 V C 2.358 178.541 176.094 0.149 0.000 1.049 328 V CA 2.090 64.460 62.300 0.115 0.000 1.024 328 V CB -0.618 31.262 31.823 0.094 0.000 0.648 328 V HN 0.330 nan 8.190 nan 0.000 0.447 329 R N -0.313 120.271 120.500 0.140 0.000 2.096 329 R HA -0.187 4.151 4.340 -0.004 0.000 0.240 329 R C 2.305 178.697 176.300 0.154 0.000 1.139 329 R CA 1.896 58.079 56.100 0.138 0.000 0.952 329 R CB -0.353 30.018 30.300 0.117 0.000 0.854 329 R HN 0.453 nan 8.270 nan 0.000 0.436 330 L N 0.413 121.738 121.223 0.170 0.000 1.994 330 L HA -0.221 4.117 4.340 -0.004 0.000 0.208 330 L C 2.528 179.535 176.870 0.228 0.000 1.071 330 L CA 1.309 56.269 54.840 0.199 0.000 0.745 330 L CB -0.462 41.752 42.059 0.258 0.000 0.892 330 L HN 0.280 nan 8.230 nan 0.000 0.431 331 L N -0.491 120.889 121.223 0.262 0.000 2.046 331 L HA -0.215 4.122 4.340 -0.004 0.000 0.208 331 L C 2.558 179.626 176.870 0.330 0.000 1.077 331 L CA 1.350 56.352 54.840 0.271 0.000 0.747 331 L CB -0.528 41.674 42.059 0.238 0.000 0.896 331 L HN 0.300 nan 8.230 nan 0.000 0.432 332 E N -0.869 119.498 120.200 0.280 0.000 2.204 332 E HA -0.212 4.136 4.350 -0.004 0.000 0.195 332 E C 2.282 179.103 176.600 0.368 0.000 0.990 332 E CA 1.316 57.920 56.400 0.340 0.000 0.821 332 E CB -0.069 29.760 29.700 0.215 0.000 0.750 332 E HN 0.286 nan 8.360 nan 0.000 0.477 333 S N 0.007 115.851 115.700 0.239 0.000 2.414 333 S HA -0.074 4.394 4.470 -0.004 0.000 0.227 333 S C 1.902 176.550 174.600 0.080 0.000 1.022 333 S CA 1.039 59.326 58.200 0.145 0.000 0.958 333 S CB 0.054 63.325 63.200 0.118 0.000 0.797 333 S HN 0.558 nan 8.310 nan 0.000 0.493 334 C N 1.191 120.563 119.300 0.120 0.000 3.525 334 C HA 0.492 4.950 4.460 -0.004 0.000 0.289 334 C C 2.240 177.256 174.990 0.042 0.000 1.496 334 C CA -0.616 58.428 59.018 0.043 0.000 1.804 334 C CB -1.690 26.105 27.740 0.093 0.000 2.708 334 C HN 0.814 nan 8.230 nan 0.000 0.642 335 W N 1.495 122.840 121.300 0.075 0.000 2.321 335 W HA -0.216 4.442 4.660 -0.004 0.000 0.306 335 W C 1.870 178.415 176.519 0.043 0.000 1.217 335 W CA 1.507 58.891 57.345 0.064 0.000 1.257 335 W CB -1.249 28.251 29.460 0.066 0.000 1.145 335 W HN 0.371 nan 8.180 nan 0.000 0.509 336 M N 1.715 120.830 119.600 -0.808 0.000 2.229 336 M HA -0.071 4.407 4.480 -0.004 0.000 0.264 336 M C 2.122 178.271 176.300 -0.253 0.000 1.063 336 M CA 1.849 56.749 55.300 -0.667 0.000 1.114 336 M CB -0.711 31.267 32.600 -1.036 0.000 1.387 336 M HN 0.060 nan 8.290 nan 0.000 0.420 337 E N -1.044 119.035 120.200 -0.203 0.000 2.072 337 E HA -0.155 4.193 4.350 -0.004 0.000 0.191 337 E C 1.863 178.443 176.600 -0.034 0.000 0.985 337 E CA 1.515 57.866 56.400 -0.081 0.000 0.801 337 E CB -0.050 29.624 29.700 -0.044 0.000 0.750 337 E HN 0.371 nan 8.360 nan 0.000 0.452 338 V N 1.423 121.328 119.914 -0.015 0.000 2.358 338 V HA -0.260 3.858 4.120 -0.004 0.000 0.246 338 V C 2.342 178.400 176.094 -0.061 0.000 1.047 338 V CA 1.345 63.620 62.300 -0.041 0.000 1.035 338 V CB -0.422 31.392 31.823 -0.016 0.000 0.658 338 V HN 0.299 nan 8.190 nan 0.000 0.452 339 L N -1.042 120.180 121.223 -0.000 0.000 2.012 339 L HA -0.245 4.093 4.340 -0.004 0.000 0.210 339 L C 2.550 179.403 176.870 -0.028 0.000 1.073 339 L CA 1.923 56.771 54.840 0.013 0.000 0.748 339 L CB -0.483 41.642 42.059 0.111 0.000 0.891 339 L HN 0.319 nan 8.230 nan 0.000 0.431 340 M N -1.553 118.027 119.600 -0.032 0.000 2.229 340 M HA -0.205 4.273 4.480 -0.004 0.000 0.264 340 M C 2.274 178.562 176.300 -0.020 0.000 1.063 340 M CA 1.366 56.639 55.300 -0.044 0.000 1.114 340 M CB -0.233 32.351 32.600 -0.026 0.000 1.387 340 M HN 0.245 nan 8.290 nan 0.000 0.420 341 M N 0.785 120.386 119.600 0.002 0.000 2.086 341 M HA -0.032 4.446 4.480 -0.004 0.000 0.261 341 M C 2.041 178.394 176.300 0.088 0.000 1.067 341 M CA 1.984 57.303 55.300 0.031 0.000 1.116 341 M CB -1.063 31.539 32.600 0.004 0.000 1.348 341 M HN 0.215 nan 8.290 nan 0.000 0.407 342 G N -0.030 108.812 108.800 0.071 0.000 2.418 342 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.217 342 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.217 342 G C 1.443 176.337 174.900 -0.011 0.000 1.158 342 G CA 1.081 46.249 45.100 0.113 0.000 0.771 342 G HN 0.503 nan 8.290 nan 0.000 0.545 343 L N 0.540 121.702 121.223 -0.102 0.000 2.012 343 L HA -0.009 4.329 4.340 -0.004 0.000 0.210 343 L C 2.819 179.568 176.870 -0.202 0.000 1.073 343 L CA 1.876 56.578 54.840 -0.231 0.000 0.748 343 L CB -0.405 41.444 42.059 -0.350 0.000 0.891 343 L HN 0.254 nan 8.230 nan 0.000 0.431 344 M N -2.108 117.427 119.600 -0.108 0.000 2.159 344 M HA -0.252 4.226 4.480 -0.004 0.000 0.263 344 M C 2.237 178.508 176.300 -0.048 0.000 1.063 344 M CA 2.032 57.300 55.300 -0.052 0.000 1.110 344 M CB -0.748 31.887 32.600 0.059 0.000 1.374 344 M HN 0.586 nan 8.290 nan 0.000 0.411 345 W N 1.767 122.891 121.300 -0.292 0.000 2.388 345 W HA -0.155 4.504 4.660 -0.001 0.000 0.294 345 W C 1.932 178.275 176.519 -0.293 0.000 1.212 345 W CA 1.199 58.285 57.345 -0.432 0.000 1.271 345 W CB -0.185 28.712 29.460 -0.939 0.000 1.126 345 W HN 0.162 nan 8.180 nan 0.000 0.535 346 R N 0.026 120.364 120.500 -0.269 0.000 2.189 346 R HA -0.074 4.264 4.340 -0.004 0.000 0.223 346 R C 1.943 178.124 176.300 -0.198 0.000 1.092 346 R CA 1.527 57.471 56.100 -0.261 0.000 0.989 346 R CB -0.344 29.856 30.300 -0.167 0.000 0.876 346 R HN 0.023 nan 8.270 nan 0.000 0.457 347 S N 0.424 116.011 115.700 -0.189 0.000 2.556 347 S HA 0.030 4.497 4.470 -0.004 0.000 0.216 347 S C 1.423 175.963 174.600 -0.100 0.000 0.970 347 S CA -0.188 57.955 58.200 -0.096 0.000 0.912 347 S CB 0.165 63.278 63.200 -0.145 0.000 0.790 347 S HN 0.116 nan 8.310 nan 0.000 0.504 348 I N 2.766 123.192 120.570 -0.240 0.000 2.335 348 I HA -0.164 4.003 4.170 -0.004 0.000 0.251 348 I C 0.448 176.407 176.117 -0.263 0.000 1.129 348 I CA 1.501 62.647 61.300 -0.257 0.000 1.402 348 I CB 0.031 37.743 38.000 -0.479 0.000 1.069 348 I HN 0.070 nan 8.210 nan 0.000 0.424 349 D N -0.350 119.833 120.400 -0.361 0.000 2.615 349 D HA 0.169 4.807 4.640 -0.004 0.000 0.236 349 D C -0.229 175.659 176.300 -0.686 0.000 1.233 349 D CA 0.195 53.913 54.000 -0.468 0.000 0.829 349 D CB -0.107 40.369 40.800 -0.539 0.000 1.024 349 D HN 0.443 nan 8.370 nan 0.000 0.490 350 H N 0.743 119.732 119.070 -0.134 0.000 2.600 350 H HA 0.170 4.724 4.556 -0.004 0.000 0.224 350 H C -2.476 172.805 175.328 -0.078 0.000 1.413 350 H CA -1.182 54.806 56.048 -0.099 0.000 1.401 350 H CB 1.106 30.805 29.762 -0.105 0.000 1.772 350 H HN 0.030 nan 8.280 nan 0.000 0.528 351 P HA -0.052 nan 4.420 nan 0.000 0.264 351 P C 1.212 178.521 177.300 0.016 0.000 1.179 351 P CA 1.499 64.599 63.100 -0.000 0.000 0.763 351 P CB 0.934 32.625 31.700 -0.015 0.000 0.806 352 G N 0.963 109.770 108.800 0.011 0.000 2.212 352 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.266 352 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.266 352 G C 0.157 175.062 174.900 0.009 0.000 0.978 352 G CA 0.680 45.789 45.100 0.015 0.000 0.632 352 G HN 0.670 nan 8.290 nan 0.000 0.537 353 K N -0.422 119.978 120.400 0.001 0.000 2.328 353 K HA 0.831 5.149 4.320 -0.004 0.000 0.246 353 K C -0.384 176.163 176.600 -0.089 0.000 0.955 353 K CA -0.683 55.587 56.287 -0.028 0.000 0.817 353 K CB 1.448 33.940 32.500 -0.013 0.000 1.208 353 K HN 0.109 nan 8.250 nan 0.000 0.432 354 L N 4.245 125.383 121.223 -0.142 0.000 2.316 354 L HA 0.451 4.788 4.340 -0.004 0.000 0.280 354 L C -0.568 176.165 176.870 -0.228 0.000 1.006 354 L CA -0.761 53.913 54.840 -0.277 0.000 0.836 354 L CB 1.094 42.896 42.059 -0.428 0.000 1.221 354 L HN 0.446 nan 8.230 nan 0.000 0.418 355 I N 3.750 124.153 120.570 -0.279 0.000 2.227 355 I HA 0.027 4.195 4.170 -0.004 0.000 0.297 355 I C 0.856 176.846 176.117 -0.211 0.000 1.173 355 I CA 0.187 61.360 61.300 -0.212 0.000 1.356 355 I CB -0.345 37.504 38.000 -0.252 0.000 1.485 355 I HN 0.573 nan 8.210 nan 0.000 0.604 356 F N 3.075 122.934 119.950 -0.151 0.000 2.186 356 F HA 0.070 4.594 4.527 -0.004 0.000 0.299 356 F C 1.406 177.141 175.800 -0.109 0.000 1.090 356 F CA 0.821 58.746 58.000 -0.124 0.000 1.307 356 F CB 0.134 39.073 39.000 -0.102 0.000 1.019 356 F HN 0.511 nan 8.300 nan 0.000 0.489 357 A N -1.937 120.942 122.820 0.098 0.000 2.612 357 A HA 0.492 4.809 4.320 -0.004 0.000 0.293 357 A C -2.083 175.523 177.584 0.037 0.000 1.075 357 A CA -1.115 50.948 52.037 0.043 0.000 0.680 357 A CB 0.258 19.300 19.000 0.070 0.000 1.279 357 A HN -0.155 nan 8.150 nan 0.000 0.411 358 P HA -0.191 nan 4.420 nan 0.000 0.217 358 P C 0.554 177.862 177.300 0.012 0.000 1.162 358 P CA 2.203 65.323 63.100 0.033 0.000 0.901 358 P CB 0.258 31.991 31.700 0.054 0.000 0.793 359 D N -2.217 118.201 120.400 0.030 0.000 2.342 359 D HA 0.057 4.695 4.640 -0.004 0.000 0.221 359 D C -0.215 176.115 176.300 0.049 0.000 1.101 359 D CA -0.006 54.011 54.000 0.027 0.000 0.837 359 D CB -0.335 40.480 40.800 0.024 0.000 0.938 359 D HN -0.086 nan 8.370 nan 0.000 0.508 360 L N 1.320 122.584 121.223 0.068 0.000 2.495 360 L HA 0.371 4.709 4.340 -0.004 0.000 0.248 360 L C -1.365 175.576 176.870 0.118 0.000 1.229 360 L CA -0.666 54.242 54.840 0.114 0.000 0.942 360 L CB 1.242 43.372 42.059 0.119 0.000 1.242 360 L HN -0.245 nan 8.230 nan 0.000 0.484 361 V N 4.711 124.674 119.914 0.082 0.000 2.304 361 V HA 0.335 4.453 4.120 -0.004 0.000 0.269 361 V C 0.373 176.515 176.094 0.079 0.000 1.036 361 V CA -0.438 61.886 62.300 0.040 0.000 0.840 361 V CB 0.914 32.715 31.823 -0.035 0.000 1.036 361 V HN 0.415 nan 8.190 nan 0.000 0.466 362 L N 3.637 124.917 121.223 0.094 0.000 2.326 362 L HA 0.516 4.854 4.340 -0.004 0.000 0.278 362 L C 0.132 177.017 176.870 0.024 0.000 1.092 362 L CA -0.285 54.582 54.840 0.046 0.000 0.810 362 L CB 1.239 43.261 42.059 -0.061 0.000 1.153 362 L HN 0.491 nan 8.230 nan 0.000 0.439 363 D N 1.621 122.063 120.400 0.070 0.000 2.253 363 D HA 0.113 4.751 4.640 -0.004 0.000 0.249 363 D C 0.916 177.296 176.300 0.133 0.000 1.049 363 D CA -0.478 53.568 54.000 0.075 0.000 0.929 363 D CB 1.411 42.261 40.800 0.083 0.000 1.176 363 D HN 0.309 nan 8.370 nan 0.000 0.437 364 R N 1.857 122.431 120.500 0.124 0.000 2.103 364 R HA -0.189 4.149 4.340 -0.004 0.000 0.242 364 R C 0.964 177.377 176.300 0.189 0.000 1.142 364 R CA 2.208 58.425 56.100 0.194 0.000 0.960 364 R CB -0.596 29.776 30.300 0.121 0.000 0.858 364 R HN 0.669 nan 8.270 nan 0.000 0.439 365 D N -0.193 120.279 120.400 0.121 0.000 2.144 365 D HA -0.165 4.473 4.640 -0.004 0.000 0.199 365 D C 1.382 177.735 176.300 0.088 0.000 0.984 365 D CA 1.199 55.252 54.000 0.087 0.000 0.834 365 D CB -0.631 40.210 40.800 0.068 0.000 0.955 365 D HN 0.429 nan 8.370 nan 0.000 0.465 366 E N 0.167 120.441 120.200 0.123 0.000 2.333 366 E HA -0.041 4.307 4.350 -0.004 0.000 0.198 366 E C 2.064 178.690 176.600 0.043 0.000 1.007 366 E CA 0.788 57.251 56.400 0.105 0.000 0.845 366 E CB -0.311 29.463 29.700 0.122 0.000 0.766 366 E HN 0.551 nan 8.360 nan 0.000 0.507 367 G N 1.165 110.004 108.800 0.066 0.000 2.679 367 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.212 367 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.212 367 G C 1.411 176.152 174.900 -0.265 0.000 1.137 367 G CA 0.108 45.021 45.100 -0.312 0.000 0.787 367 G HN 0.018 nan 8.290 nan 0.000 0.534 368 K N 0.778 121.116 120.400 -0.104 0.000 2.097 368 K HA -0.078 4.240 4.320 -0.004 0.000 0.205 368 K C 2.646 179.209 176.600 -0.061 0.000 1.050 368 K CA 1.199 57.443 56.287 -0.072 0.000 0.938 368 K CB -1.159 31.329 32.500 -0.020 0.000 0.718 368 K HN 0.556 nan 8.250 nan 0.000 0.442 369 C N 0.213 119.487 119.300 -0.044 0.000 2.413 369 C HA 0.050 4.508 4.460 -0.004 0.000 0.292 369 C C 1.099 176.066 174.990 -0.038 0.000 1.435 369 C CA -0.604 58.404 59.018 -0.017 0.000 1.791 369 C CB -1.101 26.655 27.740 0.028 0.000 1.784 369 C HN -0.065 nan 8.230 nan 0.000 0.548 370 V N 1.769 121.629 119.914 -0.090 0.000 2.384 370 V HA 0.348 4.466 4.120 -0.004 0.000 0.287 370 V C -0.177 175.890 176.094 -0.044 0.000 1.020 370 V CA -0.144 62.115 62.300 -0.068 0.000 0.850 370 V CB 1.332 33.083 31.823 -0.120 0.000 0.987 370 V HN 0.250 nan 8.190 nan 0.000 0.436 371 E N 3.422 123.625 120.200 0.004 0.000 2.498 371 E HA 0.351 4.698 4.350 -0.004 0.000 0.252 371 E C 1.236 177.877 176.600 0.068 0.000 1.025 371 E CA 1.512 57.916 56.400 0.007 0.000 0.938 371 E CB 0.114 29.806 29.700 -0.014 0.000 0.947 371 E HN 1.002 nan 8.360 nan 0.000 0.478 372 G N 4.152 112.964 108.800 0.020 0.000 2.179 372 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.260 372 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.260 372 G C 0.908 175.801 174.900 -0.011 0.000 0.977 372 G CA 0.325 45.454 45.100 0.048 0.000 0.641 372 G HN 0.601 nan 8.290 nan 0.000 0.533 373 I N -0.254 120.203 120.570 -0.188 0.000 3.030 373 I HA 0.097 4.265 4.170 -0.004 0.000 0.270 373 I C 2.529 178.292 176.117 -0.590 0.000 1.211 373 I CA 0.923 61.906 61.300 -0.528 0.000 1.479 373 I CB -0.016 37.516 38.000 -0.779 0.000 1.105 373 I HN 0.299 nan 8.210 nan 0.000 0.447 374 L N 1.323 122.296 121.223 -0.417 0.000 2.013 374 L HA -0.295 4.043 4.340 -0.004 0.000 0.212 374 L C 2.397 179.206 176.870 -0.102 0.000 1.073 374 L CA 2.184 56.858 54.840 -0.277 0.000 0.753 374 L CB -0.661 41.318 42.059 -0.133 0.000 0.890 374 L HN 0.287 nan 8.230 nan 0.000 0.432 375 E N -0.272 119.884 120.200 -0.073 0.000 2.049 375 E HA -0.283 4.065 4.350 -0.004 0.000 0.198 375 E C 2.228 178.847 176.600 0.032 0.000 1.007 375 E CA 2.263 58.661 56.400 -0.004 0.000 0.809 375 E CB -0.332 29.367 29.700 -0.002 0.000 0.749 375 E HN 0.662 nan 8.360 nan 0.000 0.450 376 I N 0.270 120.840 120.570 0.000 0.000 2.286 376 I HA -0.247 3.921 4.170 -0.004 0.000 0.248 376 I C 2.162 178.418 176.117 0.232 0.000 1.115 376 I CA 0.717 62.057 61.300 0.066 0.000 1.392 376 I CB -0.312 37.690 38.000 0.003 0.000 1.065 376 I HN 0.141 nan 8.210 nan 0.000 0.418 377 F N 1.285 121.231 119.950 -0.006 0.000 2.134 377 F HA -0.209 4.316 4.527 -0.003 0.000 0.299 377 F C 2.391 178.203 175.800 0.020 0.000 1.097 377 F CA 0.969 58.980 58.000 0.020 0.000 1.264 377 F CB -1.095 37.919 39.000 0.022 0.000 1.001 377 F HN 0.171 nan 8.300 nan 0.000 0.479 378 D N 0.469 121.002 120.400 0.221 0.000 2.087 378 D HA -0.231 4.407 4.640 -0.004 0.000 0.192 378 D C 2.333 178.699 176.300 0.109 0.000 0.993 378 D CA 2.053 56.132 54.000 0.131 0.000 0.828 378 D CB -0.574 40.281 40.800 0.093 0.000 0.968 378 D HN 0.330 nan 8.370 nan 0.000 0.448 379 M N -0.228 119.440 119.600 0.114 0.000 2.229 379 M HA -0.042 4.436 4.480 -0.004 0.000 0.264 379 M C 2.367 178.731 176.300 0.106 0.000 1.063 379 M CA 1.263 56.631 55.300 0.114 0.000 1.114 379 M CB -0.590 32.092 32.600 0.137 0.000 1.387 379 M HN -0.083 nan 8.290 nan 0.000 0.420 380 L N 0.921 122.203 121.223 0.098 0.000 2.017 380 L HA -0.165 4.172 4.340 -0.004 0.000 0.208 380 L C 2.642 179.536 176.870 0.039 0.000 1.073 380 L CA 1.315 56.189 54.840 0.057 0.000 0.745 380 L CB -0.648 41.414 42.059 0.004 0.000 0.894 380 L HN 0.358 nan 8.230 nan 0.000 0.432 381 L N -0.629 120.613 121.223 0.032 0.000 2.046 381 L HA -0.215 4.123 4.340 -0.004 0.000 0.208 381 L C 2.874 179.766 176.870 0.038 0.000 1.077 381 L CA 1.224 56.076 54.840 0.021 0.000 0.747 381 L CB -0.768 41.308 42.059 0.028 0.000 0.896 381 L HN 0.252 nan 8.230 nan 0.000 0.432 382 A N -0.438 122.412 122.820 0.049 0.000 1.883 382 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 382 A C 2.369 179.964 177.584 0.019 0.000 1.186 382 A CA 2.466 54.526 52.037 0.038 0.000 0.624 382 A CB -0.980 18.052 19.000 0.054 0.000 0.822 382 A HN 0.395 nan 8.150 nan 0.000 0.444 383 T N -0.417 114.163 114.554 0.043 0.000 2.821 383 T HA -0.096 4.252 4.350 -0.004 0.000 0.267 383 T C 1.990 176.726 174.700 0.060 0.000 1.046 383 T CA 1.811 63.909 62.100 -0.004 0.000 1.139 383 T CB -0.476 68.446 68.868 0.091 0.000 0.871 383 T HN 0.555 nan 8.240 nan 0.000 0.454 384 T N 1.814 116.460 114.554 0.152 0.000 2.746 384 T HA -0.093 4.255 4.350 -0.004 0.000 0.267 384 T C 2.401 177.189 174.700 0.146 0.000 1.039 384 T CA 1.388 63.618 62.100 0.217 0.000 1.142 384 T CB -0.388 68.534 68.868 0.090 0.000 0.866 384 T HN 0.303 nan 8.240 nan 0.000 0.444 385 S N 0.820 116.553 115.700 0.056 0.000 2.382 385 S HA -0.106 4.362 4.470 -0.004 0.000 0.228 385 S C 2.126 176.726 174.600 0.001 0.000 1.027 385 S CA 1.064 59.279 58.200 0.024 0.000 0.991 385 S CB -0.239 62.964 63.200 0.005 0.000 0.823 385 S HN 0.280 nan 8.310 nan 0.000 0.469 386 R N 1.186 121.645 120.500 -0.068 0.000 2.081 386 R HA -0.008 4.330 4.340 -0.004 0.000 0.235 386 R C 1.607 177.830 176.300 -0.129 0.000 1.131 386 R CA 1.568 57.567 56.100 -0.167 0.000 0.960 386 R CB -1.084 29.008 30.300 -0.348 0.000 0.856 386 R HN 0.366 nan 8.270 nan 0.000 0.436 387 F N 0.436 120.391 119.950 0.007 0.000 2.171 387 F HA 0.006 4.531 4.527 -0.005 0.000 0.300 387 F C 2.516 178.345 175.800 0.050 0.000 1.090 387 F CA 1.647 59.675 58.000 0.046 0.000 1.293 387 F CB -0.514 38.542 39.000 0.094 0.000 1.013 387 F HN 0.087 nan 8.300 nan 0.000 0.486 388 R N 0.646 121.264 120.500 0.197 0.000 2.073 388 R HA -0.208 4.129 4.340 -0.004 0.000 0.234 388 R C 2.275 178.614 176.300 0.065 0.000 1.134 388 R CA 1.889 58.049 56.100 0.099 0.000 0.952 388 R CB -0.478 29.848 30.300 0.042 0.000 0.850 388 R HN 0.367 nan 8.270 nan 0.000 0.433 389 E N 0.353 120.575 120.200 0.037 0.000 2.118 389 E HA -0.203 4.145 4.350 -0.004 0.000 0.195 389 E C 1.765 178.379 176.600 0.024 0.000 0.992 389 E CA 1.225 57.632 56.400 0.012 0.000 0.804 389 E CB -0.042 29.648 29.700 -0.017 0.000 0.741 389 E HN 0.432 nan 8.360 nan 0.000 0.458 390 L N 0.301 121.552 121.223 0.046 0.000 2.554 390 L HA 0.050 4.388 4.340 -0.004 0.000 0.226 390 L C 0.312 177.238 176.870 0.094 0.000 1.137 390 L CA 0.321 55.198 54.840 0.061 0.000 0.863 390 L CB -0.068 42.035 42.059 0.073 0.000 0.985 390 L HN 0.068 nan 8.230 nan 0.000 0.451 391 K N 0.777 121.243 120.400 0.109 0.000 3.244 391 K HA -0.202 4.116 4.320 -0.004 0.000 0.270 391 K C -0.095 176.602 176.600 0.163 0.000 1.016 391 K CA 0.102 56.458 56.287 0.114 0.000 0.754 391 K CB -1.801 30.740 32.500 0.069 0.000 1.326 391 K HN 0.104 nan 8.250 nan 0.000 0.465 392 L N 1.537 122.906 121.223 0.243 0.000 2.540 392 L HA -0.057 4.281 4.340 -0.004 0.000 0.276 392 L C 0.463 177.513 176.870 0.300 0.000 1.212 392 L CA 1.033 56.030 54.840 0.263 0.000 0.893 392 L CB 0.518 42.770 42.059 0.321 0.000 1.138 392 L HN 0.107 nan 8.230 nan 0.000 0.491 393 Q N 3.579 123.476 119.800 0.163 0.000 2.226 393 Q HA 0.116 4.454 4.340 -0.004 0.000 0.256 393 Q C 0.870 176.873 176.000 0.006 0.000 0.962 393 Q CA -0.346 55.570 55.803 0.187 0.000 0.887 393 Q CB 1.114 29.922 28.738 0.116 0.000 1.282 393 Q HN 0.798 nan 8.270 nan 0.000 0.449 394 H N 1.597 120.690 119.070 0.037 0.000 2.321 394 H HA -0.199 4.355 4.556 -0.003 0.000 0.295 394 H C 0.828 176.080 175.328 -0.126 0.000 1.102 394 H CA 2.168 58.132 56.048 -0.139 0.000 1.266 394 H CB 0.661 30.550 29.762 0.212 0.000 1.363 394 H HN 0.328 nan 8.280 nan 0.000 0.492 395 K N 0.667 121.031 120.400 -0.061 0.000 2.097 395 K HA -0.107 4.211 4.320 -0.004 0.000 0.206 395 K C 2.282 178.803 176.600 -0.132 0.000 1.049 395 K CA 1.501 57.730 56.287 -0.097 0.000 0.933 395 K CB -0.045 32.479 32.500 0.040 0.000 0.717 395 K HN 0.529 nan 8.250 nan 0.000 0.442 396 E N -1.086 119.048 120.200 -0.111 0.000 2.072 396 E HA -0.210 4.138 4.350 -0.004 0.000 0.191 396 E C 1.800 178.282 176.600 -0.198 0.000 0.985 396 E CA 1.103 57.443 56.400 -0.100 0.000 0.801 396 E CB -0.319 29.357 29.700 -0.041 0.000 0.750 396 E HN 0.346 nan 8.360 nan 0.000 0.452 397 Y N 2.147 122.156 120.300 -0.485 0.000 2.081 397 Y HA -0.287 4.261 4.550 -0.002 0.000 0.280 397 Y C 1.943 177.550 175.900 -0.489 0.000 1.163 397 Y CA 1.615 59.312 58.100 -0.672 0.000 1.135 397 Y CB -0.557 37.069 38.460 -1.390 0.000 0.970 397 Y HN -0.071 nan 8.280 nan 0.000 0.498 398 L N -0.692 120.046 121.223 -0.808 0.000 2.013 398 L HA -0.356 3.982 4.340 -0.004 0.000 0.212 398 L C 2.720 179.365 176.870 -0.376 0.000 1.073 398 L CA 1.760 56.196 54.840 -0.672 0.000 0.753 398 L CB -1.145 40.667 42.059 -0.411 0.000 0.890 398 L HN 0.407 nan 8.230 nan 0.000 0.432 399 C N -1.170 117.979 119.300 -0.251 0.000 2.432 399 C HA -0.112 4.346 4.460 -0.004 0.000 0.277 399 C C 2.840 177.756 174.990 -0.124 0.000 1.249 399 C CA 0.426 59.363 59.018 -0.135 0.000 1.725 399 C CB -0.532 27.165 27.740 -0.071 0.000 2.028 399 C HN 0.354 nan 8.230 nan 0.000 0.477 400 V N 1.206 121.023 119.914 -0.160 0.000 2.287 400 V HA -0.271 3.847 4.120 -0.004 0.000 0.248 400 V C 2.521 178.548 176.094 -0.110 0.000 1.053 400 V CA 2.252 64.488 62.300 -0.107 0.000 1.027 400 V CB -0.707 31.057 31.823 -0.097 0.000 0.646 400 V HN 0.577 nan 8.190 nan 0.000 0.447 401 K N 0.057 120.310 120.400 -0.245 0.000 2.103 401 K HA -0.182 4.136 4.320 -0.004 0.000 0.207 401 K C 2.135 178.796 176.600 0.102 0.000 1.048 401 K CA 1.566 57.744 56.287 -0.181 0.000 0.930 401 K CB -0.297 31.903 32.500 -0.500 0.000 0.716 401 K HN 0.456 nan 8.250 nan 0.000 0.444 402 A N 0.706 123.601 122.820 0.125 0.000 1.929 402 A HA -0.101 4.217 4.320 -0.004 0.000 0.216 402 A C 2.035 179.646 177.584 0.045 0.000 1.176 402 A CA 1.289 53.407 52.037 0.134 0.000 0.628 402 A CB -0.360 18.632 19.000 -0.013 0.000 0.816 402 A HN 0.308 nan 8.150 nan 0.000 0.444 403 M N -0.567 119.045 119.600 0.019 0.000 2.159 403 M HA -0.069 4.409 4.480 -0.004 0.000 0.263 403 M C 1.970 178.299 176.300 0.048 0.000 1.063 403 M CA 1.299 56.612 55.300 0.021 0.000 1.110 403 M CB -0.492 32.115 32.600 0.012 0.000 1.374 403 M HN 0.389 nan 8.290 nan 0.000 0.411 404 I N 0.068 120.675 120.570 0.061 0.000 2.163 404 I HA -0.312 3.856 4.170 -0.004 0.000 0.243 404 I C 2.440 178.615 176.117 0.097 0.000 1.085 404 I CA 1.083 62.428 61.300 0.074 0.000 1.347 404 I CB -0.435 37.605 38.000 0.067 0.000 1.044 404 I HN 0.281 nan 8.210 nan 0.000 0.408 405 L N 0.883 122.187 121.223 0.135 0.000 1.994 405 L HA -0.186 4.151 4.340 -0.004 0.000 0.208 405 L C 2.247 179.181 176.870 0.108 0.000 1.071 405 L CA 1.922 56.844 54.840 0.137 0.000 0.745 405 L CB -0.529 41.596 42.059 0.111 0.000 0.892 405 L HN 0.131 nan 8.230 nan 0.000 0.431 406 L N -0.452 120.815 121.223 0.074 0.000 2.291 406 L HA -0.138 4.200 4.340 -0.004 0.000 0.214 406 L C 2.132 179.044 176.870 0.069 0.000 1.120 406 L CA 1.286 56.171 54.840 0.076 0.000 0.799 406 L CB -0.662 41.421 42.059 0.040 0.000 0.925 406 L HN 0.514 nan 8.230 nan 0.000 0.446 407 N N -0.008 118.731 118.700 0.063 0.000 2.336 407 N HA -0.078 4.660 4.740 -0.004 0.000 0.189 407 N C 1.236 176.783 175.510 0.062 0.000 1.113 407 N CA 0.364 53.448 53.050 0.056 0.000 0.858 407 N CB 0.380 38.898 38.487 0.050 0.000 0.970 407 N HN 0.198 nan 8.380 nan 0.000 0.471 408 S N -0.312 115.433 115.700 0.075 0.000 2.871 408 S HA 0.100 4.567 4.470 -0.004 0.000 0.254 408 S C 1.002 175.647 174.600 0.076 0.000 1.088 408 S CA -0.167 58.078 58.200 0.076 0.000 1.166 408 S CB -0.392 62.863 63.200 0.091 0.000 0.826 408 S HN 0.277 nan 8.310 nan 0.000 0.471 409 S N 2.129 117.868 115.700 0.065 0.000 3.237 409 S HA 0.279 4.747 4.470 -0.004 0.000 0.255 409 S C 0.707 175.338 174.600 0.052 0.000 1.127 409 S CA 0.190 58.425 58.200 0.058 0.000 1.254 409 S CB -0.733 62.496 63.200 0.047 0.000 1.022 409 S HN 0.610 nan 8.310 nan 0.000 0.477 422 S N 1.044 116.744 115.700 0.000 0.000 2.370 422 S HA -0.167 4.301 4.470 -0.004 0.000 0.226 422 S C 1.911 176.509 174.600 -0.002 0.000 1.033 422 S CA 2.128 60.323 58.200 -0.007 0.000 1.011 422 S CB 0.238 63.434 63.200 -0.007 0.000 0.852 422 S HN 0.393 nan 8.310 nan 0.000 0.457 423 S N 0.346 116.050 115.700 0.006 0.000 2.402 423 S HA 0.010 4.478 4.470 -0.004 0.000 0.229 423 S C 2.019 176.630 174.600 0.018 0.000 1.021 423 S CA 0.861 59.069 58.200 0.013 0.000 0.974 423 S CB -0.278 62.931 63.200 0.015 0.000 0.800 423 S HN 0.526 nan 8.310 nan 0.000 0.484 424 R N 0.647 121.156 120.500 0.015 0.000 2.073 424 R HA -0.034 4.304 4.340 -0.004 0.000 0.234 424 R C 2.515 178.839 176.300 0.040 0.000 1.134 424 R CA 1.629 57.740 56.100 0.019 0.000 0.952 424 R CB -0.253 30.050 30.300 0.005 0.000 0.850 424 R HN 0.370 nan 8.270 nan 0.000 0.433 425 K N 0.561 120.982 120.400 0.036 0.000 2.147 425 K HA -0.155 4.163 4.320 -0.004 0.000 0.205 425 K C 1.988 178.623 176.600 0.058 0.000 1.049 425 K CA 0.863 57.187 56.287 0.061 0.000 0.936 425 K CB -0.042 32.473 32.500 0.025 0.000 0.722 425 K HN 0.018 nan 8.250 nan 0.000 0.446 426 L N 0.901 122.142 121.223 0.031 0.000 2.017 426 L HA -0.080 4.258 4.340 -0.004 0.000 0.208 426 L C 2.186 179.083 176.870 0.044 0.000 1.073 426 L CA 2.050 56.906 54.840 0.026 0.000 0.745 426 L CB -0.798 41.274 42.059 0.022 0.000 0.894 426 L HN 0.202 nan 8.230 nan 0.000 0.432 427 A N -1.227 121.627 122.820 0.057 0.000 1.892 427 A HA -0.342 3.976 4.320 -0.004 0.000 0.218 427 A C 2.343 179.989 177.584 0.103 0.000 1.188 427 A CA 2.036 54.112 52.037 0.065 0.000 0.631 427 A CB -1.153 17.880 19.000 0.056 0.000 0.822 427 A HN 0.715 nan 8.150 nan 0.000 0.447 428 H N -0.661 118.407 119.070 -0.003 0.000 2.387 428 H HA -0.036 4.518 4.556 -0.003 0.000 0.299 428 H C 1.665 176.987 175.328 -0.009 0.000 1.090 428 H CA 1.654 57.698 56.048 -0.007 0.000 1.332 428 H CB -0.250 29.505 29.762 -0.012 0.000 1.386 428 H HN 0.287 nan 8.280 nan 0.000 0.516 429 L N -0.244 120.937 121.223 -0.070 0.000 2.017 429 L HA -0.112 4.226 4.340 -0.004 0.000 0.208 429 L C 2.474 179.291 176.870 -0.089 0.000 1.073 429 L CA 1.243 56.003 54.840 -0.134 0.000 0.745 429 L CB -1.153 40.873 42.059 -0.054 0.000 0.894 429 L HN 0.335 nan 8.230 nan 0.000 0.432 430 L N -0.373 120.835 121.223 -0.025 0.000 2.083 430 L HA -0.185 4.153 4.340 -0.004 0.000 0.209 430 L C 2.200 179.064 176.870 -0.008 0.000 1.083 430 L CA 1.687 56.522 54.840 -0.008 0.000 0.752 430 L CB -0.930 41.141 42.059 0.020 0.000 0.899 430 L HN 0.329 nan 8.230 nan 0.000 0.433 431 N N 0.108 118.812 118.700 0.007 0.000 2.188 431 N HA -0.100 4.638 4.740 -0.004 0.000 0.184 431 N C 1.843 177.345 175.510 -0.013 0.000 1.018 431 N CA 1.393 54.457 53.050 0.024 0.000 0.858 431 N CB -0.347 38.191 38.487 0.084 0.000 0.989 431 N HN 0.520 nan 8.380 nan 0.000 0.426 432 A N 0.915 123.685 122.820 -0.084 0.000 1.865 432 A HA -0.113 4.205 4.320 -0.004 0.000 0.217 432 A C 2.491 180.029 177.584 -0.077 0.000 1.191 432 A CA 1.583 53.550 52.037 -0.117 0.000 0.623 432 A CB -0.870 17.998 19.000 -0.220 0.000 0.826 432 A HN 0.106 nan 8.150 nan 0.000 0.444 433 V N -0.294 119.577 119.914 -0.072 0.000 2.407 433 V HA -0.210 3.908 4.120 -0.004 0.000 0.248 433 V C 2.687 178.769 176.094 -0.019 0.000 1.055 433 V CA 2.367 64.635 62.300 -0.053 0.000 1.049 433 V CB -1.323 30.466 31.823 -0.056 0.000 0.662 433 V HN 0.609 nan 8.190 nan 0.000 0.455 434 T N -0.641 113.910 114.554 -0.006 0.000 2.746 434 T HA -0.203 4.145 4.350 -0.004 0.000 0.267 434 T C 1.771 176.490 174.700 0.032 0.000 1.039 434 T CA 1.627 63.736 62.100 0.016 0.000 1.142 434 T CB -0.373 68.508 68.868 0.021 0.000 0.866 434 T HN 0.425 nan 8.240 nan 0.000 0.444 435 D N 1.036 121.451 120.400 0.026 0.000 2.123 435 D HA -0.050 4.588 4.640 -0.004 0.000 0.196 435 D C 2.338 178.686 176.300 0.080 0.000 0.992 435 D CA 1.272 55.299 54.000 0.045 0.000 0.833 435 D CB -0.317 40.493 40.800 0.018 0.000 0.954 435 D HN 0.380 nan 8.370 nan 0.000 0.455 436 A N 0.546 123.391 122.820 0.041 0.000 1.902 436 A HA -0.163 4.155 4.320 -0.004 0.000 0.217 436 A C 2.170 179.855 177.584 0.169 0.000 1.181 436 A CA 1.075 53.158 52.037 0.077 0.000 0.623 436 A CB -0.668 18.327 19.000 -0.008 0.000 0.818 436 A HN 0.295 nan 8.150 nan 0.000 0.443 437 L N -0.090 121.188 121.223 0.093 0.000 2.056 437 L HA -0.081 4.257 4.340 -0.004 0.000 0.207 437 L C 2.366 179.293 176.870 0.095 0.000 1.078 437 L CA 1.778 56.665 54.840 0.078 0.000 0.749 437 L CB -0.556 41.523 42.059 0.034 0.000 0.901 437 L HN 0.148 nan 8.230 nan 0.000 0.433 438 V N -1.233 118.743 119.914 0.103 0.000 2.343 438 V HA -0.311 3.807 4.120 -0.004 0.000 0.247 438 V C 2.179 178.346 176.094 0.122 0.000 1.051 438 V CA 2.076 64.431 62.300 0.091 0.000 1.036 438 V CB -1.041 30.835 31.823 0.089 0.000 0.654 438 V HN 0.765 nan 8.190 nan 0.000 0.451 439 W N 0.565 121.861 121.300 -0.007 0.000 2.335 439 W HA -0.216 4.442 4.660 -0.003 0.000 0.311 439 W C 2.301 178.818 176.519 -0.004 0.000 1.213 439 W CA 2.270 59.612 57.345 -0.005 0.000 1.274 439 W CB -0.438 29.017 29.460 -0.008 0.000 1.148 439 W HN 0.051 nan 8.180 nan 0.000 0.498 440 V N 1.257 121.234 119.914 0.105 0.000 2.295 440 V HA -0.341 3.777 4.120 -0.004 0.000 0.246 440 V C 2.222 178.216 176.094 -0.167 0.000 1.049 440 V CA 2.254 64.494 62.300 -0.100 0.000 1.024 440 V CB -0.930 30.933 31.823 0.065 0.000 0.648 440 V HN 0.221 nan 8.190 nan 0.000 0.447 441 I N 0.434 120.960 120.570 -0.073 0.000 2.286 441 I HA -0.214 3.954 4.170 -0.004 0.000 0.248 441 I C 2.626 178.680 176.117 -0.105 0.000 1.115 441 I CA 1.336 62.598 61.300 -0.065 0.000 1.392 441 I CB -0.585 37.405 38.000 -0.018 0.000 1.065 441 I HN 0.286 nan 8.210 nan 0.000 0.418 442 A N 0.618 123.356 122.820 -0.138 0.000 1.933 442 A HA -0.210 4.108 4.320 -0.004 0.000 0.218 442 A C 2.274 179.725 177.584 -0.222 0.000 1.175 442 A CA 1.453 53.400 52.037 -0.151 0.000 0.628 442 A CB -0.429 18.488 19.000 -0.139 0.000 0.814 442 A HN 0.294 nan 8.150 nan 0.000 0.444 443 K N 0.499 120.678 120.400 -0.369 0.000 2.515 443 K HA -0.081 4.237 4.320 -0.004 0.000 0.196 443 K C 2.003 178.475 176.600 -0.214 0.000 1.038 443 K CA 1.065 57.124 56.287 -0.380 0.000 0.967 443 K CB -0.106 32.020 32.500 -0.623 0.000 0.780 443 K HN 0.707 nan 8.250 nan 0.000 0.483 444 S N -1.114 114.493 115.700 -0.155 0.000 2.489 444 S HA 0.015 4.483 4.470 -0.004 0.000 0.228 444 S C 1.595 176.152 174.600 -0.072 0.000 0.995 444 S CA 0.748 58.894 58.200 -0.091 0.000 0.934 444 S CB 0.116 63.280 63.200 -0.060 0.000 0.771 444 S HN 0.426 nan 8.310 nan 0.000 0.522 445 G N 1.859 110.611 108.800 -0.081 0.000 2.241 445 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.244 445 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.244 445 G C 0.267 175.142 174.900 -0.041 0.000 0.998 445 G CA 0.038 45.103 45.100 -0.059 0.000 0.621 445 G HN 1.048 nan 8.290 nan 0.000 0.519 446 I N 1.133 121.681 120.570 -0.036 0.000 3.161 446 I HA 0.489 4.657 4.170 -0.004 0.000 0.284 446 I C 1.162 177.266 176.117 -0.022 0.000 1.252 446 I CA -0.078 61.208 61.300 -0.024 0.000 1.374 446 I CB 0.289 38.278 38.000 -0.018 0.000 1.359 446 I HN 0.544 nan 8.210 nan 0.000 0.606 447 S N 2.457 118.148 115.700 -0.015 0.000 2.576 447 S HA -0.009 4.459 4.470 -0.004 0.000 0.272 447 S C 1.223 175.817 174.600 -0.010 0.000 1.352 447 S CA 0.046 58.239 58.200 -0.012 0.000 1.021 447 S CB 1.358 64.553 63.200 -0.008 0.000 0.887 447 S HN 0.859 nan 8.310 nan 0.000 0.542 448 S N 0.547 116.243 115.700 -0.007 0.000 2.370 448 S HA -0.184 4.284 4.470 -0.004 0.000 0.226 448 S C 1.986 176.586 174.600 -0.001 0.000 1.033 448 S CA 1.453 59.651 58.200 -0.004 0.000 1.011 448 S CB -0.668 62.532 63.200 -0.000 0.000 0.852 448 S HN 0.729 nan 8.310 nan 0.000 0.457 449 Q N 0.433 120.232 119.800 -0.001 0.000 2.061 449 Q HA -0.078 4.259 4.340 -0.004 0.000 0.204 449 Q C 2.303 178.303 176.000 -0.000 0.000 0.984 449 Q CA 1.505 57.308 55.803 0.000 0.000 0.846 449 Q CB -0.515 28.223 28.738 -0.000 0.000 0.902 449 Q HN 0.584 nan 8.270 nan 0.000 0.421 450 Q N 0.031 119.830 119.800 -0.003 0.000 2.224 450 Q HA -0.102 4.236 4.340 -0.004 0.000 0.203 450 Q C 1.967 177.965 176.000 -0.002 0.000 0.970 450 Q CA 0.909 56.710 55.803 -0.003 0.000 0.865 450 Q CB -0.045 28.690 28.738 -0.005 0.000 0.922 450 Q HN 0.526 nan 8.270 nan 0.000 0.445 451 Q N -0.249 119.549 119.800 -0.004 0.000 2.079 451 Q HA -0.072 4.265 4.340 -0.004 0.000 0.200 451 Q C 2.221 178.224 176.000 0.004 0.000 0.974 451 Q CA 1.394 57.194 55.803 -0.003 0.000 0.840 451 Q CB 0.082 28.815 28.738 -0.008 0.000 0.898 451 Q HN 0.226 nan 8.270 nan 0.000 0.430 452 S N 0.457 116.160 115.700 0.006 0.000 2.355 452 S HA -0.154 4.314 4.470 -0.004 0.000 0.222 452 S C 1.818 176.424 174.600 0.009 0.000 1.031 452 S CA 1.104 59.309 58.200 0.010 0.000 0.993 452 S CB -0.137 63.068 63.200 0.009 0.000 0.859 452 S HN 0.216 nan 8.310 nan 0.000 0.453 453 M N 1.589 121.192 119.600 0.006 0.000 2.086 453 M HA -0.029 4.449 4.480 -0.004 0.000 0.261 453 M C 2.039 178.343 176.300 0.007 0.000 1.067 453 M CA 1.385 56.688 55.300 0.005 0.000 1.116 453 M CB -0.475 32.126 32.600 0.001 0.000 1.348 453 M HN 0.218 nan 8.290 nan 0.000 0.407 454 R N -0.354 120.151 120.500 0.008 0.000 2.073 454 R HA -0.194 4.144 4.340 -0.004 0.000 0.234 454 R C 2.057 178.370 176.300 0.022 0.000 1.134 454 R CA 1.807 57.915 56.100 0.015 0.000 0.952 454 R CB -0.757 29.552 30.300 0.014 0.000 0.850 454 R HN 0.374 nan 8.270 nan 0.000 0.433 455 L N 0.920 122.156 121.223 0.021 0.000 2.012 455 L HA -0.110 4.228 4.340 -0.004 0.000 0.210 455 L C 2.318 179.205 176.870 0.028 0.000 1.073 455 L CA 2.302 57.158 54.840 0.027 0.000 0.748 455 L CB -0.934 41.140 42.059 0.025 0.000 0.891 455 L HN 0.316 nan 8.230 nan 0.000 0.431 456 A N -0.325 122.507 122.820 0.020 0.000 1.877 456 A HA -0.236 4.082 4.320 -0.004 0.000 0.216 456 A C 2.106 179.698 177.584 0.013 0.000 1.186 456 A CA 1.895 53.942 52.037 0.017 0.000 0.620 456 A CB -0.898 18.109 19.000 0.012 0.000 0.822 456 A HN 0.633 nan 8.150 nan 0.000 0.443 457 N N 0.219 118.922 118.700 0.005 0.000 2.104 457 N HA -0.132 4.606 4.740 -0.004 0.000 0.190 457 N C 1.694 177.199 175.510 -0.009 0.000 1.024 457 N CA 1.486 54.527 53.050 -0.014 0.000 0.853 457 N CB -0.544 37.933 38.487 -0.016 0.000 1.008 457 N HN 0.527 nan 8.380 nan 0.000 0.424 458 L N 0.626 121.872 121.223 0.039 0.000 2.017 458 L HA -0.092 4.246 4.340 -0.004 0.000 0.208 458 L C 2.245 179.176 176.870 0.101 0.000 1.073 458 L CA 0.874 55.774 54.840 0.101 0.000 0.745 458 L CB -0.450 41.678 42.059 0.114 0.000 0.894 458 L HN 0.122 nan 8.230 nan 0.000 0.432 459 L N -0.986 120.278 121.223 0.069 0.000 2.141 459 L HA -0.183 4.154 4.340 -0.004 0.000 0.209 459 L C 2.514 179.420 176.870 0.060 0.000 1.094 459 L CA 0.990 55.871 54.840 0.069 0.000 0.763 459 L CB -0.359 41.731 42.059 0.052 0.000 0.908 459 L HN 0.351 nan 8.230 nan 0.000 0.437 460 M N -0.615 119.004 119.600 0.031 0.000 2.549 460 M HA -0.137 4.341 4.480 -0.004 0.000 0.260 460 M C 1.865 178.181 176.300 0.027 0.000 1.076 460 M CA 1.193 56.511 55.300 0.031 0.000 1.090 460 M CB -0.092 32.511 32.600 0.005 0.000 1.418 460 M HN 0.307 nan 8.290 nan 0.000 0.486 461 L N -0.415 120.786 121.223 -0.036 0.000 2.446 461 L HA -0.037 4.301 4.340 -0.004 0.000 0.219 461 L C 2.051 178.990 176.870 0.114 0.000 1.116 461 L CA 0.220 54.980 54.840 -0.134 0.000 0.844 461 L CB -0.248 41.569 42.059 -0.405 0.000 0.970 461 L HN 0.344 nan 8.230 nan 0.000 0.457 462 L N -0.837 120.479 121.223 0.154 0.000 2.187 462 L HA -0.199 4.139 4.340 -0.004 0.000 0.213 462 L C 2.577 179.542 176.870 0.158 0.000 1.100 462 L CA 0.834 55.773 54.840 0.165 0.000 0.765 462 L CB -0.407 41.725 42.059 0.121 0.000 0.904 462 L HN 0.232 nan 8.230 nan 0.000 0.437 463 S N -1.498 114.308 115.700 0.177 0.000 2.368 463 S HA -0.151 4.317 4.470 -0.004 0.000 0.224 463 S C 1.810 176.483 174.600 0.121 0.000 1.029 463 S CA 0.805 59.079 58.200 0.124 0.000 0.988 463 S CB -0.337 62.914 63.200 0.085 0.000 0.838 463 S HN 0.527 nan 8.310 nan 0.000 0.462 464 H N 0.247 119.342 119.070 0.043 0.000 2.357 464 H HA -0.005 4.549 4.556 -0.003 0.000 0.301 464 H C 2.230 177.622 175.328 0.106 0.000 1.082 464 H CA 1.472 57.556 56.048 0.061 0.000 1.342 464 H CB -0.252 29.507 29.762 -0.005 0.000 1.389 464 H HN 0.229 nan 8.280 nan 0.000 0.511 465 V N 1.261 121.321 119.914 0.243 0.000 2.295 465 V HA -0.256 3.862 4.120 -0.004 0.000 0.246 465 V C 2.627 178.788 176.094 0.111 0.000 1.049 465 V CA 1.983 64.392 62.300 0.183 0.000 1.024 465 V CB -0.491 31.449 31.823 0.196 0.000 0.648 465 V HN 0.238 nan 8.190 nan 0.000 0.447 466 R N 0.179 120.741 120.500 0.104 0.000 2.081 466 R HA -0.216 4.122 4.340 -0.004 0.000 0.235 466 R C 2.285 178.616 176.300 0.052 0.000 1.131 466 R CA 2.160 58.294 56.100 0.057 0.000 0.960 466 R CB -0.938 29.398 30.300 0.060 0.000 0.856 466 R HN 0.692 nan 8.270 nan 0.000 0.436 467 H N -0.312 118.753 119.070 -0.008 0.000 2.319 467 H HA 0.027 4.580 4.556 -0.004 0.000 0.299 467 H C 1.645 176.966 175.328 -0.012 0.000 1.092 467 H CA 2.349 58.381 56.048 -0.027 0.000 1.302 467 H CB -0.419 29.305 29.762 -0.063 0.000 1.373 467 H HN 0.330 nan 8.280 nan 0.000 0.497 468 A N -0.717 122.086 122.820 -0.029 0.000 1.933 468 A HA -0.164 4.154 4.320 -0.004 0.000 0.218 468 A C 2.654 180.182 177.584 -0.094 0.000 1.175 468 A CA 1.796 53.794 52.037 -0.066 0.000 0.628 468 A CB -1.134 17.888 19.000 0.038 0.000 0.814 468 A HN 0.522 nan 8.150 nan 0.000 0.444 469 S N -0.111 115.542 115.700 -0.079 0.000 2.368 469 S HA -0.204 4.264 4.470 -0.004 0.000 0.225 469 S C 1.849 176.355 174.600 -0.157 0.000 1.030 469 S CA 1.726 59.850 58.200 -0.128 0.000 0.999 469 S CB -0.673 62.449 63.200 -0.129 0.000 0.844 469 S HN 0.746 nan 8.310 nan 0.000 0.459 470 N N 0.304 118.917 118.700 -0.144 0.000 2.058 470 N HA -0.089 4.649 4.740 -0.004 0.000 0.191 470 N C 1.792 177.220 175.510 -0.136 0.000 1.037 470 N CA 1.227 54.197 53.050 -0.135 0.000 0.848 470 N CB -0.049 38.364 38.487 -0.123 0.000 1.021 470 N HN 0.255 nan 8.380 nan 0.000 0.422 471 K N 0.709 120.992 120.400 -0.195 0.000 2.057 471 K HA -0.066 4.252 4.320 -0.004 0.000 0.207 471 K C 2.110 178.681 176.600 -0.048 0.000 1.049 471 K CA 1.073 57.276 56.287 -0.139 0.000 0.931 471 K CB -0.967 31.414 32.500 -0.198 0.000 0.714 471 K HN 0.256 nan 8.250 nan 0.000 0.440 472 G N 1.148 109.909 108.800 -0.065 0.000 2.446 472 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.217 472 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.217 472 G C 1.649 176.554 174.900 0.008 0.000 1.168 472 G CA 0.884 45.968 45.100 -0.026 0.000 0.771 472 G HN 0.203 nan 8.290 nan 0.000 0.551 473 M N -0.137 119.427 119.600 -0.060 0.000 2.254 473 M HA 0.049 4.527 4.480 -0.004 0.000 0.265 473 M C 2.421 178.737 176.300 0.027 0.000 1.066 473 M CA 0.794 56.078 55.300 -0.027 0.000 1.123 473 M CB -0.023 32.509 32.600 -0.114 0.000 1.388 473 M HN 0.228 nan 8.290 nan 0.000 0.425 474 E N -0.216 119.990 120.200 0.011 0.000 2.106 474 E HA -0.246 4.101 4.350 -0.004 0.000 0.192 474 E C 1.870 178.489 176.600 0.030 0.000 0.984 474 E CA 1.134 57.541 56.400 0.012 0.000 0.806 474 E CB -0.173 29.522 29.700 -0.008 0.000 0.750 474 E HN 0.556 nan 8.360 nan 0.000 0.458 475 H N 0.649 119.701 119.070 -0.030 0.000 2.363 475 H HA -0.110 4.444 4.556 -0.003 0.000 0.301 475 H C 2.270 177.592 175.328 -0.011 0.000 1.074 475 H CA 1.365 57.397 56.048 -0.026 0.000 1.354 475 H CB -0.008 29.734 29.762 -0.033 0.000 1.397 475 H HN 0.211 nan 8.280 nan 0.000 0.516 476 L N 0.904 122.242 121.223 0.192 0.000 2.056 476 L HA -0.097 4.241 4.340 -0.004 0.000 0.207 476 L C 2.460 179.359 176.870 0.047 0.000 1.078 476 L CA 1.325 56.254 54.840 0.149 0.000 0.749 476 L CB -1.123 41.045 42.059 0.182 0.000 0.901 476 L HN 0.270 nan 8.230 nan 0.000 0.433 477 L N 0.477 121.723 121.223 0.037 0.000 1.994 477 L HA -0.225 4.113 4.340 -0.004 0.000 0.208 477 L C 2.445 179.293 176.870 -0.037 0.000 1.071 477 L CA 2.197 57.042 54.840 0.009 0.000 0.745 477 L CB -1.307 40.764 42.059 0.019 0.000 0.892 477 L HN 0.598 nan 8.230 nan 0.000 0.431 478 N N -0.426 118.231 118.700 -0.071 0.000 2.104 478 N HA -0.241 4.497 4.740 -0.004 0.000 0.190 478 N C 1.767 177.198 175.510 -0.131 0.000 1.024 478 N CA 2.003 54.986 53.050 -0.111 0.000 0.853 478 N CB -0.122 38.268 38.487 -0.162 0.000 1.008 478 N HN 0.341 nan 8.380 nan 0.000 0.424 479 M N 1.237 120.735 119.600 -0.171 0.000 2.213 479 M HA -0.116 4.362 4.480 -0.004 0.000 0.263 479 M C 2.152 178.404 176.300 -0.081 0.000 1.062 479 M CA 1.058 56.277 55.300 -0.134 0.000 1.105 479 M CB -0.813 31.726 32.600 -0.102 0.000 1.385 479 M HN 0.269 nan 8.290 nan 0.000 0.417 480 K N -0.122 120.233 120.400 -0.075 0.000 2.026 480 K HA -0.151 4.167 4.320 -0.004 0.000 0.208 480 K C 2.006 178.566 176.600 -0.066 0.000 1.048 480 K CA 1.741 57.973 56.287 -0.092 0.000 0.929 480 K CB -0.046 32.394 32.500 -0.100 0.000 0.713 480 K HN 0.332 nan 8.250 nan 0.000 0.439 481 C N 1.184 120.454 119.300 -0.050 0.000 2.419 481 C HA -0.003 4.455 4.460 -0.004 0.000 0.281 481 C C 2.155 177.129 174.990 -0.028 0.000 1.336 481 C CA 0.606 59.606 59.018 -0.031 0.000 1.770 481 C CB -0.638 27.085 27.740 -0.029 0.000 1.929 481 C HN 0.430 nan 8.230 nan 0.000 0.509 482 K N 0.643 121.018 120.400 -0.042 0.000 2.459 482 K HA 0.064 4.382 4.320 -0.004 0.000 0.193 482 K C 0.806 177.394 176.600 -0.020 0.000 1.030 482 K CA 0.275 56.541 56.287 -0.035 0.000 1.026 482 K CB -0.621 31.846 32.500 -0.053 0.000 0.809 482 K HN 0.603 nan 8.250 nan 0.000 0.504 483 N N -1.460 117.229 118.700 -0.018 0.000 2.900 483 N HA -0.229 4.509 4.740 -0.004 0.000 0.240 483 N C 0.560 176.072 175.510 0.003 0.000 0.953 483 N CA 0.420 53.472 53.050 0.003 0.000 0.950 483 N CB -1.582 36.918 38.487 0.022 0.000 1.102 483 N HN -0.084 nan 8.380 nan 0.000 0.593 484 V N -0.103 119.803 119.914 -0.012 0.000 2.636 484 V HA -0.135 3.983 4.120 -0.004 0.000 0.258 484 V C 0.981 177.080 176.094 0.008 0.000 1.092 484 V CA 1.952 64.249 62.300 -0.005 0.000 1.110 484 V CB -0.298 31.514 31.823 -0.017 0.000 0.685 484 V HN 0.421 nan 8.190 nan 0.000 0.481 485 V N -0.464 119.451 119.914 0.001 0.000 3.108 485 V HA 0.444 4.562 4.120 -0.004 0.000 0.287 485 V C -2.815 173.274 176.094 -0.009 0.000 1.436 485 V CA -1.626 60.682 62.300 0.013 0.000 1.001 485 V CB 2.757 34.588 31.823 0.013 0.000 1.141 485 V HN 0.118 nan 8.190 nan 0.000 0.443 486 P HA 0.460 nan 4.420 nan 0.000 0.275 486 P C -1.305 175.919 177.300 -0.128 0.000 1.227 486 P CA -0.043 63.116 63.100 0.098 0.000 0.781 486 P CB 1.422 33.341 31.700 0.364 0.000 0.906 487 V N 4.104 123.544 119.914 -0.789 0.000 2.653 487 V HA 0.280 4.397 4.120 -0.004 0.000 0.298 487 V C -0.468 175.051 176.094 -0.958 0.000 1.097 487 V CA -0.134 61.814 62.300 -0.586 0.000 0.908 487 V CB 1.131 32.745 31.823 -0.348 0.000 1.024 487 V HN 0.654 nan 8.190 nan 0.000 0.435 488 Y N 0.517 120.814 120.300 -0.004 0.000 3.307 488 Y HA 0.096 4.644 4.550 -0.003 0.000 0.183 488 Y C 1.700 177.586 175.900 -0.023 0.000 0.998 488 Y CA -0.176 57.919 58.100 -0.008 0.000 1.715 488 Y CB -0.110 38.348 38.460 -0.003 0.000 1.432 488 Y HN 0.471 nan 8.280 nan 0.000 0.339 489 D N 1.770 122.282 120.400 0.187 0.000 2.173 489 D HA -0.200 4.438 4.640 -0.004 0.000 0.205 489 D C 1.770 178.078 176.300 0.014 0.000 1.002 489 D CA 1.732 55.776 54.000 0.075 0.000 0.881 489 D CB -0.195 40.633 40.800 0.047 0.000 1.062 489 D HN 0.147 nan 8.370 nan 0.000 0.459 490 L N -0.043 121.167 121.223 -0.022 0.000 2.084 490 L HA -0.088 4.249 4.340 -0.004 0.000 0.202 490 L C 2.609 179.387 176.870 -0.153 0.000 1.074 490 L CA 0.400 55.190 54.840 -0.083 0.000 0.757 490 L CB -0.167 41.835 42.059 -0.096 0.000 0.918 490 L HN 0.014 nan 8.230 nan 0.000 0.444 491 L N -0.062 121.070 121.223 -0.151 0.000 2.042 491 L HA -0.255 4.083 4.340 -0.004 0.000 0.210 491 L C 2.353 179.133 176.870 -0.150 0.000 1.076 491 L CA 1.561 56.270 54.840 -0.219 0.000 0.749 491 L CB -0.835 41.150 42.059 -0.124 0.000 0.893 491 L HN 0.210 nan 8.230 nan 0.000 0.432 492 L N -0.528 120.653 121.223 -0.069 0.000 2.012 492 L HA -0.224 4.114 4.340 -0.004 0.000 0.210 492 L C 2.445 179.306 176.870 -0.015 0.000 1.073 492 L CA 1.773 56.597 54.840 -0.027 0.000 0.748 492 L CB -0.698 41.386 42.059 0.042 0.000 0.891 492 L HN 0.362 nan 8.230 nan 0.000 0.431 493 E N -1.296 118.886 120.200 -0.030 0.000 2.058 493 E HA -0.255 4.093 4.350 -0.004 0.000 0.194 493 E C 2.131 178.708 176.600 -0.038 0.000 0.997 493 E CA 1.612 57.998 56.400 -0.022 0.000 0.801 493 E CB -0.127 29.555 29.700 -0.030 0.000 0.746 493 E HN 0.378 nan 8.360 nan 0.000 0.450 494 M N 0.383 119.892 119.600 -0.153 0.000 2.086 494 M HA -0.151 4.327 4.480 -0.004 0.000 0.261 494 M C 2.416 178.774 176.300 0.096 0.000 1.067 494 M CA 1.219 56.385 55.300 -0.223 0.000 1.116 494 M CB -1.115 30.928 32.600 -0.929 0.000 1.348 494 M HN 0.187 nan 8.290 nan 0.000 0.407 495 L N 0.077 121.356 121.223 0.094 0.000 1.990 495 L HA -0.253 4.085 4.340 -0.004 0.000 0.213 495 L C 1.193 178.178 176.870 0.192 0.000 1.072 495 L CA 1.102 56.093 54.840 0.252 0.000 0.755 495 L CB -0.401 41.747 42.059 0.148 0.000 0.889 495 L HN 0.434 nan 8.230 nan 0.000 0.432 496 N N 0.000 118.768 118.700 0.113 0.000 1.763 496 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 496 N CA 0.000 53.106 53.050 0.094 0.000 0.885 496 N CB 0.000 38.527 38.487 0.067 0.000 1.341 496 N HN 0.000 nan 8.380 nan 0.000 0.667